Objective
The objective of the project is to develop a computational approach to accelerate the discovery of molecular materials. These materials will include porous molecules, small organic molecules and macromolecular polymers, which have application as a result of either their porosity or optoelectronic properties. The applications that will be targeted include in molecular separations, sensing, (photo)catalysis and photovoltaics. To achieve my aims, I will screen libraries of building blocks through a combination of techniques including evolutionary algorithms and machine learning. Through the application of cheminformatics algorithms, I will target the most promising libraries, assess synthetic diversity and accessibility and analyse structure-property relationships. I will develop software that will predict the (macro)molecular structures and properties; the molecular property screening calculations will include void characterisation, binding energies, diffusion barriers, local assembly, charge transport and energy level assessment. A consideration of synthetic accessibility at every stage will be central to my approach, which will ensure the realisation of our predicted targets. I have several synthetic collaborators who can provide pathways to synthetic realisation. Improved materials in this field have the potential to either reduce our energy needs or provide renewable energy, helping the EU meet the targets of the 2030 Energy Strategy.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences computer and information sciences software
- natural sciences chemical sciences catalysis photocatalysis
- natural sciences chemical sciences polymer sciences
- engineering and technology environmental engineering energy and fuels renewable energy solar energy photovoltaic
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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H2020-EU.1.1. - EXCELLENT SCIENCE - European Research Council (ERC)
MAIN PROGRAMME
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
ERC-STG - Starting Grant
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) ERC-2017-STG
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
SW7 2AZ London
United Kingdom
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.